1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine

C21H25F3N2O3 — CID 3897309

IUPAC1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCNCC2)c(OC)c1OC
InChIInChI=1S/C21H25F3N2O3/c1-27-17-9-8-16(19(28-2)20(17)29-3)18(26-12-10-25-11-13-26)14-4-6-15(7-5-14)21(22,23)24/h4-9,18,25H,10-13H2,1-3H3
InChIKeyNKYIKGSCAGPKCB-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.73
Rot. Bonds6

About 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine

1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 3897309) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID3897309
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCNCC2)c(OC)c1OC
InChIInChI=1S/C21H25F3N2O3/c1-27-17-9-8-16(19(28-2)20(17)29-3)18(26-12-10-25-11-13-26)14-4-6-15(7-5-14)21(22,23)24/h4-9,18,25H,10-13H2,1-3H3
InChIKeyNKYIKGSCAGPKCB-UHFFFAOYSA-N
XLogP3.73
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3914218
1-[(2,6-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 3973215
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3814985
1-[(2,4-difluorophenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4306494
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4693826
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171296986
1-[naphthalen-1-yl-[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3321871
1-[(R)-(2,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287396

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 3897309) is 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCNCC2)c(OC)c1OC.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is NKYIKGSCAGPKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-27-17-9-8-16(19(28-2)20(17)29-3)18(26-12-10-25-11-13-26)14-4-6-15(7-5-14)21(22,23)24/h4-9,18,25H,10-13H2,1-3H3.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 410.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 3897309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).